UK-356618   Click here for help

GtoPdb Ligand ID: 6528

Synonyms: UK-356,618
Compound class: Synthetic organic
Comment: Selective inhibitor of MMP3 (against 13 and 9)
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 4
Rotatable bonds 16
Topological polar surface area 107.53
Molecular weight 557.33
XLogP 6.67
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
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Canonical SMILES ONC(=O)CC(C(=O)NC(C(C)(C)C)C(=O)NC(c1ccccc1)C)CCCc1ccc(c(c1)C)c1ccccc1
Isomeric SMILES ONC(=O)C[C@H](C(=O)N[C@@H](C(C)(C)C)C(=O)N[C@@H](c1ccccc1)C)CCCc1ccc(c(c1)C)c1ccccc1
InChI InChI=1S/C34H43N3O4/c1-23-21-25(19-20-29(23)27-16-10-7-11-17-27)13-12-18-28(22-30(38)37-41)32(39)36-31(34(3,4)5)33(40)35-24(2)26-14-8-6-9-15-26/h6-11,14-17,19-21,24,28,31,41H,12-13,18,22H2,1-5H3,(H,35,40)(H,36,39)(H,37,38)/t24-,28-,31-/m1/s1
InChI Key JJHRUUKMPWUYIB-HVOSOHGQSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(2R)-N-[(2S)-3,3-dimethyl-1-oxo-1-[[(1R)-1-phenylethyl]amino]butan-2-yl]-N'-hydroxy-2-[3-(3-methyl-4-phenylphenyl)propyl]butanediamide
Synonyms Click here for help
UK-356,618
Database Links Click here for help
CAS Registry No. 230961-08-7 (source: PubChem)
ChEMBL Ligand CHEMBL117225
GtoPdb PubChem SID 178103142
PubChem CID 10370504
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Tocris
UK 356618 (links to external site)
Cat. No. 4187